LAMMPS (28 Mar 2023 - Development)
  using 1 OpenMP thread(s) per MPI task
units           real
dimension       3
boundary        p p p
atom_style      full

pair_style      lj/cut/coul/long 10.0
bond_style      harmonic
angle_style     harmonic

read_data       data.spce
Reading data file ...
  orthogonal box = (-0.031613 -0.023523 -0.085255) to (43.234352 44.939753 42.306533)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  8640 atoms
  scanning bonds ...
  2 = max bonds/atom
  scanning angles ...
  1 = max angles/atom
  reading bonds ...
  5760 bonds
  reading angles ...
  2880 angles
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     2 = max # of 1-2 neighbors
     1 = max # of 1-3 neighbors
     1 = max # of 1-4 neighbors
     2 = max # of special neighbors
  special bonds CPU = 0.002 seconds
  read_data CPU = 0.048 seconds

molecule        h2omol H2O.txt
Read molecule template h2omol:
  1 molecules
  0 fragments
  3 atoms with max type 2
  2 bonds with max type 1
  1 angles with max type 1
  0 dihedrals with max type 0
  0 impropers with max type 0

### Flexible SPC/E Potential Parameters ###
### Zhang et al., Fluid Phase Equilibria, 262 (2007) 210-216 ###
pair_coeff 1 1 0.1502629 3.1169
pair_coeff 1 2 0.0341116368 2.04845
pair_coeff 2 2 0.00774378 0.98

bond_coeff  1 176.864 0.9611
angle_coeff 1 42.1845 109.4712
kspace_style pppm 1.0e-4

fix mywidom all widom 10 20 0 29494 298 mol h2omol

fix 2 all nvt temp 298.0 298.0 100.0

neighbor 2.0 bin
neigh_modify delay 10 every 2 check yes


#run variables
timestep        0.5

thermo          10
thermo_style    custom step etotal pe temp press vol density f_mywidom[1] f_mywidom[2] f_mywidom[3]

run             100
PPPM initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
  G vector (1/distance) = 0.2690183
  grid = 24 24 24
  stencil order = 5
  estimated absolute RMS force accuracy = 0.024843102
  estimated relative force accuracy = 7.4814263e-05
  using double precision KISS FFT
  3d grid and FFT values/proc = 29791 13824
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
WARNING: Fix widom using full_energy option (src/MC/fix_widom.cpp:320)
0 atoms in group FixWidom:widom_exclusion_group:mywidom
0 atoms in group FixWidom:rotation_gas_atoms:mywidom
WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (src/neighbor.cpp:654)
Neighbor list info ...
  update: every = 2 steps, delay = 10 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 29.66 | 29.66 | 29.66 Mbytes
   Step         TotEng         PotEng          Temp          Press          Volume        Density      f_mywidom[1]   f_mywidom[2]   f_mywidom[3] 
         0  -29703.973     -29703.973      0             -4764.5901      82468.116      1.0447118      0              0              82468.116    
        10  -29718         -32598.944      111.87604     -498.88935      82468.116      1.0447118      200.15526      1.6274344e-147  82468.116    
        20  -29698.227     -32625.357      113.6696      -3120.7115      82468.116      1.0447118     -1.0295764      5.6893637      82468.116    
        30  -29668.463     -33188.922      136.71037     -8129.0179      82468.116      1.0447118      5.5971294      7.856256e-05   82468.116    
        40  -29654.066     -34017.797      169.45726     -5730.6427      82468.116      1.0447118      128.14313      1.0550462e-94  82468.116    
        50  -29627.714     -33214.549      139.28799     -3954.0179      82468.116      1.0447118      122.28545      2.0851209e-90  82468.116    
        60  -29602.616     -32995.039      131.73836     -8099.2136      82468.116      1.0447118     -1.4752191      12.07497       82468.116    
        70  -29591.096     -33872.451      166.25834     -7065.2821      82468.116      1.0447118      17.210054      2.3911575e-13  82468.116    
        80  -29553.631     -32971.209      132.7152      -3535.4257      82468.116      1.0447118      11.148921      6.6631697e-09  82468.116    
        90  -29530.109     -33346.146      148.18857     -5312.6414      82468.116      1.0447118      51.783293      1.055658e-38   82468.116    
       100  -29505.327     -34074.801      177.4469      -5991.0034      82468.116      1.0447118      32.415523      1.6878187e-24  82468.116    
Loop time of 55.4401 on 1 procs for 100 steps with 8640 atoms

Performance: 0.078 ns/day, 308.000 hours/ns, 1.804 timesteps/s, 15.584 katom-step/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4117     | 5.4117     | 5.4117     |   0.0 |  9.76
Bond    | 0.029451   | 0.029451   | 0.029451   |   0.0 |  0.05
Kspace  | 0.73758    | 0.73758    | 0.73758    |   0.0 |  1.33
Neigh   | 1.4296     | 1.4296     | 1.4296     |   0.0 |  2.58
Comm    | 0.018593   | 0.018593   | 0.018593   |   0.0 |  0.03
Output  | 0.00069303 | 0.00069303 | 0.00069303 |   0.0 |  0.00
Modify  | 47.81      | 47.81      | 47.81      |   0.0 | 86.24
Other   |            | 0.002525   |            |       |  0.00

Nlocal:           8640 ave        8640 max        8640 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          23534 ave       23534 max       23534 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    3.27356e+06 ave 3.27356e+06 max 3.27356e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3273560
Ave neighs/atom = 378.88426
Ave special neighs/atom = 2
Neighbor list builds = 220
Dangerous builds = 0
Total wall time: 0:00:55
